8-ethynyl-1,2,3,5,6,7-hexahydropyrrolizine

C9H13N — CID 19597695

IUPAC8-ethynyl-1,2,3,5,6,7-hexahydropyrrolizine
SMILESC#CC12CCCN1CCC2
InChIInChI=1S/C9H13N/c1-2-9-5-3-7-10(9)8-4-6-9/h1H,3-8H2
InChIKeyPVWJVTHJDXHNNB-UHFFFAOYSA-N
MW135.21 g/mol
LogP1.25
Rot. Bonds

About 8-ethynyl-1,2,3,5,6,7-hexahydropyrrolizine

8-ethynyl-1,2,3,5,6,7-hexahydropyrrolizine (PubChem CID 19597695) has the molecular formula C9H13N and a molecular weight of 135.21 g/mol. Its IUPAC name is 8-ethynyl-1,2,3,5,6,7-hexahydropyrrolizine.

Molecular Properties

Compound Name8-ethynyl-1,2,3,5,6,7-hexahydropyrrolizine
PubChem CID19597695
Molecular FormulaC9H13N
Molecular Weight135.21 g/mol
Exact Mass135.10
IUPAC Name8-ethynyl-1,2,3,5,6,7-hexahydropyrrolizine
SMILESC#CC12CCCN1CCC2
InChIInChI=1S/C9H13N/c1-2-9-5-3-7-10(9)8-4-6-9/h1H,3-8H2
InChIKeyPVWJVTHJDXHNNB-UHFFFAOYSA-N
XLogP1.25
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500135.21
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-ethynyl-1,2,3,5,6,7-hexahydropyrrolizine?
The IUPAC name of 8-ethynyl-1,2,3,5,6,7-hexahydropyrrolizine (CID 19597695) is 8-ethynyl-1,2,3,5,6,7-hexahydropyrrolizine.
What is the SMILES notation for 8-ethynyl-1,2,3,5,6,7-hexahydropyrrolizine?
The canonical SMILES for 8-ethynyl-1,2,3,5,6,7-hexahydropyrrolizine is C#CC12CCCN1CCC2.
What is the InChIKey of 8-ethynyl-1,2,3,5,6,7-hexahydropyrrolizine?
The InChIKey is PVWJVTHJDXHNNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N/c1-2-9-5-3-7-10(9)8-4-6-9/h1H,3-8H2.
What are the key properties of 8-ethynyl-1,2,3,5,6,7-hexahydropyrrolizine?
8-ethynyl-1,2,3,5,6,7-hexahydropyrrolizine has a molecular weight of 135.21 g/mol, XLogP of 1.25, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 8-ethynyl-1,2,3,5,6,7-hexahydropyrrolizine is sourced from PubChem (CID 19597695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).